1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C27H30BN3O4S — CID 170600803

About 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 170600803) has the molecular formula C27H30BN3O4S and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

• Compound Name: 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
• PubChem CID: 170600803
• Molecular Formula: C27H30BN3O4S
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.21
• IUPAC Name: 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
• SMILES: C/C=S(/NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2)c1ccc2c(c1)C(C)(C)OB2O
• InChI: InChI=1S/C27H30BN3O4S/c1-5-36(19-10-12-23-22(16-19)27(2,3)35-28(23)33)31-26(32)30-25-20-8-6-7-17(20)9-11-21(25)18-13-14-29-24(15-18)34-4/h5,9-16,33H,6-8H2,1-4H3,(H2,30,31,32)
• InChIKey: UQWVROHXFUEGJW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The IUPAC name of 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 170600803) is 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

What is the SMILES notation for 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The canonical SMILES for 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is C/C=S(/NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2)c1ccc2c(c1)C(C)(C)OB2O.

What is the InChIKey of 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The InChIKey is UQWVROHXFUEGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BN3O4S/c1-5-36(19-10-12-23-22(16-19)27(2,3)35-28(23)33)31-26(32)30-25-20-8-6-7-17(20)9-11-21(25)18-13-14-29-24(15-18)34-4/h5,9-16,33H,6-8H2,1-4H3,(H2,30,31,32).

What are the key properties of 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 503.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 170600803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).